2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid

C18H31N5O8S — CID 18262192

About 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid

2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid (PubChem CID 18262192) has the molecular formula C18H31N5O8S and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
• PubChem CID: 18262192
• Molecular Formula: C18H31N5O8S
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.19
• IUPAC Name: 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
• SMILES: CC(C)C(NC(=O)C(N)CS)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C18H31N5O8S/c1-8(2)14(23-15(27)9(19)7-32)17(29)21-10(3-5-12(20)24)16(28)22-11(18(30)31)4-6-13(25)26/h8-11,14,32H,3-7,19H2,1-2H3,(H2,20,24)(H,21,29)(H,22,28)(H,23,27)(H,25,26)(H,30,31)
• InChIKey: MLFHNBKXMJPPPD-UHFFFAOYSA-N
• XLogP: -2.43
• TPSA: 231.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid (CID 18262192) is 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid is CC(C)C(NC(=O)C(N)CS)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?

The InChIKey is MLFHNBKXMJPPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O8S/c1-8(2)14(23-15(27)9(19)7-32)17(29)21-10(3-5-12(20)24)16(28)22-11(18(30)31)4-6-13(25)26/h8-11,14,32H,3-7,19H2,1-2H3,(H2,20,24)(H,21,29)(H,22,28)(H,23,27)(H,25,26)(H,30,31).

What are the key properties of 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?

2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid has a molecular weight of 477.54 g/mol, XLogP of -2.43, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18262192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).